(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one

C26H25N7O3S — CID 171089539

IUPAC(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one
SMILESC[C@@H](Oc1cc(-c2cnn(C)c2)cc2ncnc(Nc3ccc4ncsc4c3)c12)C(=O)N1CCOCC1
InChIInChI=1S/C26H25N7O3S/c1-16(26(34)33-5-7-35-8-6-33)36-22-10-17(18-12-30-32(2)13-18)9-21-24(22)25(28-14-27-21)31-19-3-4-20-23(11-19)37-15-29-20/h3-4,9-16H,5-8H2,1-2H3,(H,27,28,31)/t16-/m1/s1
InChIKeyDOBOYVYVAHLHAI-MRXNPFEDSA-N
MW515.60 g/mol
LogP4.01
Rot. Bonds6

About (2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one

(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one (PubChem CID 171089539) has the molecular formula C26H25N7O3S and a molecular weight of 515.60 g/mol. Its IUPAC name is (2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one
PubChem CID171089539
Molecular FormulaC26H25N7O3S
Molecular Weight515.60 g/mol
Exact Mass515.17
IUPAC Name(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one
SMILESC[C@@H](Oc1cc(-c2cnn(C)c2)cc2ncnc(Nc3ccc4ncsc4c3)c12)C(=O)N1CCOCC1
InChIInChI=1S/C26H25N7O3S/c1-16(26(34)33-5-7-35-8-6-33)36-22-10-17(18-12-30-32(2)13-18)9-21-24(22)25(28-14-27-21)31-19-3-4-20-23(11-19)37-15-29-20/h3-4,9-16H,5-8H2,1-2H3,(H,27,28,31)/t16-/m1/s1
InChIKeyDOBOYVYVAHLHAI-MRXNPFEDSA-N
XLogP4.01
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol
CID 171089461
N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088976
2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone
CID 171089514
(2S)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one
CID 165120670
(3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one
CID 171088846
N-[7-(1-methylpyrazol-4-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088990
N-[7-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089368
N-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089328
3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one
CID 171089239
[(2S,4S)-4-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpiperidin-2-yl]methanol
CID 171089380
N-[7-[3-(difluoromethoxy)-1-methylpyrazol-4-yl]-5-[(1S)-1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089510
5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-quinoxalin-6-ylquinazolin-4-amine
CID 165120558

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one?
The IUPAC name of (2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one (CID 171089539) is (2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for (2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for (2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one is C[C@@H](Oc1cc(-c2cnn(C)c2)cc2ncnc(Nc3ccc4ncsc4c3)c12)C(=O)N1CCOCC1.
What is the InChIKey of (2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one?
The InChIKey is DOBOYVYVAHLHAI-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H25N7O3S/c1-16(26(34)33-5-7-35-8-6-33)36-22-10-17(18-12-30-32(2)13-18)9-21-24(22)25(28-14-27-21)31-19-3-4-20-23(11-19)37-15-29-20/h3-4,9-16H,5-8H2,1-2H3,(H,27,28,31)/t16-/m1/s1.
What are the key properties of (2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one?
(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one has a molecular weight of 515.60 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 171089539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).